4XLE

Tailspike protein double mutant D339N/E372A of E. coli bacteriophage HK620 in complex with hexasaccharide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-06
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 3 2 1
Unit cell lengths	74.887, 74.887, 174.906
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	175.190 - 1.450
R-factor	0.152
Rwork	0.151
R-free	0.17800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4avz
RMSD bond length	0.019
RMSD bond angle	1.879
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.730	43.730	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.087	0.027	0.634
Rpim	0.040	0.013	0.308
Total number of observations	517604	3676	17259
Number of reflections	97229
<I/σ(I)>	11.7	28.5	2.1
Completeness [%]	95.6	99.3	83.9
Redundancy	5.3	5	4.1
CC(1/2)	0.998	0.998	0.771

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M Tris-HCl, 3.5 M Sodiumformiate